6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

C20H14O2S2 — CID 58426675

IUPAC6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESCOc1cc2c(ccc3cc4c(ccc5sc(OC)cc54)cc32)s1
InChIInChI=1S/C20H14O2S2/c1-21-19-9-15-13-7-12-4-6-18-16(10-20(22-2)24-18)14(12)8-11(13)3-5-17(15)23-19/h3-10H,1-2H3
InChIKeyFAYVEFZWTDPQQV-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.44
Rot. Bonds2

About 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (PubChem CID 58426675) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.

Molecular Properties

Compound Name6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
PubChem CID58426675
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Name6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESCOc1cc2c(ccc3cc4c(ccc5sc(OC)cc54)cc32)s1
InChIInChI=1S/C20H14O2S2/c1-21-19-9-15-13-7-12-4-6-18-16(10-20(22-2)24-18)14(12)8-11(13)3-5-17(15)23-19/h3-10H,1-2H3
InChIKeyFAYVEFZWTDPQQV-UHFFFAOYSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene with MolForge

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Related Compounds

Benzo[f][1]benzothiol-4-yl 4-methoxybenzenesulfonate
CID 23729680
Benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate
CID 23729782
4-Phenylmethoxybenzo[f][1]benzothiole
CID 16099001
4-[2-(4-Methoxyphenyl)ethoxy]benzo[f][1]benzothiole
CID 16099014
3-Methoxy-2-naphthalen-2-yl-1-benzothiophene
CID 46228090
7-Fluoro-5-(4-methoxyphenyl)benzo[g][1]benzothiole
CID 154717914
3-[4-(Methoxymethyl)phenyl]-2-(2-methoxyphenyl)-1-benzothiophene
CID 156602541
3-[4-(Methoxymethyl)phenyl]-2-(4-methoxyphenyl)-1-benzothiophene
CID 156602560
17-Methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 10615183
18-Methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 10781574
2,9-Dibutyl-3,8-bis(4-methoxyphenyl)naphtho[1,2-b:8,7-b']dithiophene
CID 71658319
2,7-Dibutyl-1,6-bis(4-methoxyphenyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71658320

Frequently Asked Questions

What is the IUPAC name of 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The IUPAC name of 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (CID 58426675) is 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.
What is the SMILES notation for 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The canonical SMILES for 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is COc1cc2c(ccc3cc4c(ccc5sc(OC)cc54)cc32)s1.
What is the InChIKey of 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The InChIKey is FAYVEFZWTDPQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c1-21-19-9-15-13-7-12-4-6-18-16(10-20(22-2)24-18)14(12)8-11(13)3-5-17(15)23-19/h3-10H,1-2H3.
What are the key properties of 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene has a molecular weight of 350.46 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is sourced from PubChem (CID 58426675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).